(1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 680382
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-22(20-15-28-23-21(20)17-4-2-1-3-5-17)25-13-16-6-7-19(25)14-24(12-16)18-8-10-27-11-9-18/h1-5,15-16,18-19H,6-14H2/t16-,19+/m0/s1
• InChIKey: HJGQEAYMUJJHPE-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenylisoxazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.144765
• LogD (pH = 7.4): 0.45674342
• Log P: 2.0472512
• 摩尔折射率: 107.483 cm^3
• 极化性: 42.23297 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3